(2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide

• ChemBase ID: 500581
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@H](C(=O)N)Cc2ccccc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-3-7-18-15-24-16(2)25-22(18)27-12-10-19(11-13-27)26-20(21(23)28)14-17-8-5-4-6-9-17/h4-6,8-9,15,19-20,26H,3,7,10-14H2,1-2H3,(H2,23,28)/t20-/m0/s1
• InChIKey: GTYRQPRVKFCNEW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide
• Synonyms: N-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.717774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3774443
• LogD (pH = 7.4): 1.9085431
• Log P: 3.2571137
• Molar Refractivity: 113.5081 cm^3
• Polarizability: 43.22086 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.04
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 8